3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole

C59H58N4 — CID 155617217

IUPAC3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1cc2c(c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c1-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C59H58N4/c1-56(2,3)36-23-27-48-42(31-36)43-32-37(57(4,5)6)24-28-49(43)62(48)54-46(60-13)35-52-53(41-21-17-18-22-47(41)61(52)40-19-15-14-16-20-40)55(54)63-50-29-25-38(58(7,8)9)33-44(50)45-34-39(59(10,11)12)26-30-51(45)63/h14-35H,1-12H3
InChIKeyBVTHZRWTTXGMSY-UHFFFAOYSA-N
MW823.14 g/mol
LogP16.72
Rot. Bonds3

About 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole

3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole (PubChem CID 155617217) has the molecular formula C59H58N4 and a molecular weight of 823.14 g/mol. Its IUPAC name is 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole.

Molecular Properties

Compound Name3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole
PubChem CID155617217
Molecular FormulaC59H58N4
Molecular Weight823.14 g/mol
Exact Mass822.47
IUPAC Name3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1cc2c(c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c1-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C59H58N4/c1-56(2,3)36-23-27-48-42(31-36)43-32-37(57(4,5)6)24-28-49(43)62(48)54-46(60-13)35-52-53(41-21-17-18-22-47(41)61(52)40-19-15-14-16-20-40)55(54)63-50-29-25-38(58(7,8)9)33-44(50)45-34-39(59(10,11)12)26-30-51(45)63/h14-35H,1-12H3
InChIKeyBVTHZRWTTXGMSY-UHFFFAOYSA-N
XLogP16.72
TPSA19.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.14
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole
CID 155617153
1,4-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole
CID 155617285
9-tert-butyl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489582
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
5-tert-butyl-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 129035048
3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole
CID 140877467
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile
CID 153462667
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622
12-tert-butyl-5,7-diphenylindolo[2,3-b]carbazole
CID 146579181
9-[2-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176824399

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole?
The IUPAC name of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole (CID 155617217) is 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole.
What is the SMILES notation for 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole?
The canonical SMILES for 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole is [C-]#[N+]c1cc2c(c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c1-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole?
The InChIKey is BVTHZRWTTXGMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N4/c1-56(2,3)36-23-27-48-42(31-36)43-32-37(57(4,5)6)24-28-49(43)62(48)54-46(60-13)35-52-53(41-21-17-18-22-47(41)61(52)40-19-15-14-16-20-40)55(54)63-50-29-25-38(58(7,8)9)33-44(50)45-34-39(59(10,11)12)26-30-51(45)63/h14-35H,1-12H3.
What are the key properties of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole?
3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole has a molecular weight of 823.14 g/mol, XLogP of 16.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole is sourced from PubChem (CID 155617217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).